CID 3621980

2-[(4-cyano-3-{[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl}-5-isothiazolyl)sulfanyl]-n-(4-methoxyphenyl)acetamide

Structural Information

Molecular Formula
C22H20N4O4S3
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC=C(C=C3)OC)C#N
InChI
InChI=1S/C22H20N4O4S3/c1-29-16-7-3-14(4-8-16)24-19(27)12-31-21-18(11-23)22(33-26-21)32-13-20(28)25-15-5-9-17(30-2)10-6-15/h3-10H,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKey
FIBLSZYJUFCRSS-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.06467 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.07195 225.1
[M+Na]+ 523.05389 232.9
[M-H]- 499.05739 230.9
[M+NH4]+ 518.09849 231.5
[M+K]+ 539.02783 225.4
[M+H-H2O]+ 483.06193 210.6
[M+HCOO]- 545.06287 229.3
[M+CH3COO]- 559.07852 244.1
[M+Na-2H]- 521.03934 222.6
[M]+ 500.06412 225.1
[M]- 500.06522 225.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.